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IONdens.xvg
OrdParsPOPS.dat
OrdParspopc.dat
README.md

README.md

#Original data from https://doi.org/10.5281/zenodo.2542134

wget https://zenodo.org/record/2542135/files/run.wrapped.xtc wget https://zenodo.org/record/2542135/files/step7_1.tpr wget https://zenodo.org/record/2542135/files/step7_1.part0002.gro

mv step7_1.tpr topol.tpr mv step7_1.part0002.gro conf.gro

gmx trjconv -o traj.xtc -s topol.tpr -b 20000 -f run.wrapped.xtc cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_CHARMM36_POPS.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParsPOPS.dat

cp ../../../../../scripts/orderParm_defs/order_parameter_definitions_MODEL_CHARMM36_popc.def defFILE.def sh ../../../../../scripts/order_parameters_calculate.sh mv OrdPars.dat OrdParspopc.dat

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